Абстрактный

A Structural Perspective On Halogens In Protein Ligand Binding Mechanisms

Reny Yuong

Many rational medicinal chemistry applications in drug design have focused on halogen atoms. While fluorine and chlorine atoms are frequently used to improve physicochemical qualities, bromine and iodine are commonly used to improve selectivity. Quantum mechanics and statistical analysis have been used to investigate favourable halogen interactions such as the halogen bond. Although most research focus on halogen interaction through its -hole, hydrogen bonding plays an important role as well. We give an investigation of the halogen atoms' interaction environment in the context of protein ligands. Tendencies toward specific molecular interactions have been modified with account of structural redundancy in the PDB, and implications for rational drug design using halogens have been examined further.